logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03319007

 MMsINC code: MMs01368955
Type: Neutral
Formula: C21H17N3O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CSc2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C21H17N3O3S3/c25-20(14-29-18-8-5-15-3-1-2-4-16(15)13-18)23-17-6-9-19(10-7-17)30(26,27)24-21-22-11-12-28-21/h1-13H,14H2,(H,22,24)(H,23,25)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=88.2339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.583 g/mol  logS: -7.4138  SlogP: 4.8279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159928  Sterimol/B1: 3.30918  Sterimol/B2: 3.84765  Sterimol/B3: 4.32292
  Sterimol/B4: 5.86724  Sterimol/L: 22.0137 
 
 Surface and Volume Properties
  Accessible surface: 701.118  Positive charged surface: 349.442  Negative charged surface: 340.605  Volume: 390.5
  Hydrophobic surface: 510.902  Hydrophilic surface: 190.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.